4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide

C23H28N6O — CID 111290543

IUPAC4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccn(-c2ccccc2)n1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H28N6O/c1-24-23(25-18-19-11-12-29(26-19)20-7-4-3-5-8-20)28-15-13-27(14-16-28)21-9-6-10-22(17-21)30-2/h3-12,17H,13-16,18H2,1-2H3,(H,24,25)
InChIKeyZWSQHKGIDJGCDI-UHFFFAOYSA-N
MW404.52 g/mol
LogP2.78
Rot. Bonds5

About 4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide

4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide (PubChem CID 111290543) has the molecular formula C23H28N6O and a molecular weight of 404.52 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide
PubChem CID111290543
Molecular FormulaC23H28N6O
Molecular Weight404.52 g/mol
Exact Mass404.23
IUPAC Name4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide
SMILESC/N=C(\NCc1ccn(-c2ccccc2)n1)N1CCN(c2cccc(OC)c2)CC1
InChIInChI=1S/C23H28N6O/c1-24-23(25-18-19-11-12-29(26-19)20-7-4-3-5-8-20)28-15-13-27(14-16-28)21-9-6-10-22(17-21)30-2/h3-12,17H,13-16,18H2,1-2H3,(H,24,25)
InChIKeyZWSQHKGIDJGCDI-UHFFFAOYSA-N
XLogP2.78
TPSA57.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(3-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide
CID 111290635
4-(3-methoxyphenyl)-N'-methyl-N-[(4-phenyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111290958
N-ethyl-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290436
4-(3-methoxyphenyl)-N'-methyl-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperazine-1-carboximidamide
CID 111290289
4-(3-methoxyphenyl)-N'-methyl-N-(thiophen-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111289996
4-(3-methoxyphenyl)-N'-methyl-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 119131485
N-[[4-(methoxymethyl)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111289968
N-[(4-methoxyphenyl)methyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961407
N',3,3-trimethyl-N-[(1-phenylpyrazol-3-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738797
N-[[4-(ethoxymethyl)phenyl]methyl]-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide
CID 111291155
N-(1H-indol-2-ylmethyl)-4-(3-methoxyphenyl)-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111290422
3-methoxy-N-[2-[[C-[4-(3-methoxyphenyl)piperazin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111290999

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide?
The IUPAC name of 4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide (CID 111290543) is 4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide is C/N=C(\NCc1ccn(-c2ccccc2)n1)N1CCN(c2cccc(OC)c2)CC1.
What is the InChIKey of 4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide?
The InChIKey is ZWSQHKGIDJGCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O/c1-24-23(25-18-19-11-12-29(26-19)20-7-4-3-5-8-20)28-15-13-27(14-16-28)21-9-6-10-22(17-21)30-2/h3-12,17H,13-16,18H2,1-2H3,(H,24,25).
What are the key properties of 4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide?
4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide has a molecular weight of 404.52 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]piperazine-1-carboximidamide is sourced from PubChem (CID 111290543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).